Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3439 |
3297 |
6.40 |
|
|
|
2 |
A1 |
1308 |
1254 |
21.83 |
|
|
|
3 |
A1 |
590 |
566 |
4.96 |
|
|
|
4 |
E |
3548 |
3401 |
66.94 |
|
|
|
4 |
E |
3548 |
3401 |
66.95 |
|
|
|
5 |
E |
1646 |
1577 |
28.49 |
|
|
|
5 |
E |
1646 |
1577 |
28.49 |
|
|
|
6 |
E |
817 |
783 |
31.20 |
|
|
|
6 |
E |
817 |
783 |
31.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8679.9 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8319.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.